Materials Data on Fe(SiO3)2 by Materials Project

Abstract

Fe(SiO3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Fe(SiO3)2 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.10 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Si atom.